3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C21H30O4 — CID 23550671

IUPAC3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(C)C2CC1C(C(=O)O)C2C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O4/c1-10-11(2)16-6-15(10)17(19(22)23)18(16)20(24)25-21-7-12-3-13(8-21)5-14(4-12)9-21/h10-18H,3-9H2,1-2H3,(H,22,23)
InChIKeyXCXIVMXHIUVZOC-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.74
Rot. Bonds3

About 3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 23550671) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID23550671
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(C)C2CC1C(C(=O)O)C2C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O4/c1-10-11(2)16-6-15(10)17(19(22)23)18(16)20(24)25-21-7-12-3-13(8-21)5-14(4-12)9-21/h10-18H,3-9H2,1-2H3,(H,22,23)
InChIKeyXCXIVMXHIUVZOC-UHFFFAOYSA-N
XLogP3.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 23550671) is 3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(C)C2CC1C(C(=O)O)C2C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XCXIVMXHIUVZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-10-11(2)16-6-15(10)17(19(22)23)18(16)20(24)25-21-7-12-3-13(8-21)5-14(4-12)9-21/h10-18H,3-9H2,1-2H3,(H,22,23).
What are the key properties of 3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 23550671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).